ID: ALA5196280

Max Phase: Preclinical

Molecular Formula: C22H22N6O3

Molecular Weight: 418.46

Representations

Canonical SMILES:  CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(OC4CCOC4)nn23)c1

Standard InChI:  InChI=1S/C22H22N6O3/c1-23-21(29)15-5-3-4-14(8-15)19-11-24-20-9-18(16-10-25-27(2)12-16)22(26-28(19)20)31-17-6-7-30-13-17/h3-5,8-12,17H,6-7,13H2,1-2H3,(H,23,29)

Standard InChI Key:  ZZWQREKFRLSPQU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 418.46

Molecular Weight (Monoisotopic): 418.1753

AlogP: 2.32

#Rotatable Bonds: 5

Polar Surface Area: 95.57

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.31

CX LogP: 1.71

CX LogD: 1.71

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.53

Np Likeness Score: -1.43

References

1. Shvartsbart A, Roach JJ, Witten MR, Koblish H, Harris JJ, Covington M, Hess R, Lin L, Frascella M, Truong L, Leffet L, Conlen P, Beshad E, Klabe R, Katiyar K, Kaldon L, Young-Sciame R, He X, Petusky S, Chen KJ, Horsey A, Lei HT, Epling LB, Deller MC, Vechorkin O, Yao W..  (2022)  Discovery of Potent and Selective Inhibitors of Wild-Type and Gatekeeper Mutant Fibroblast Growth Factor Receptor (FGFR) 2/3.,  65  (22.0): [PMID:36356320] [10.1021/acs.jmedchem.2c01366]

Source

Source(1):

• Scientific Literature